Summary

IMPPAT Phytochemical identifier: IMPHY016018

Phytochemical name: (-)-Isopulegone

Synonymous chemical names:
p-menth-8-en-3-one,trans

External chemical identifiers:
CID:10534862, ZINC:ZINC000100075758, FDASRS:AHQ6120987, SureChEMBL:SCHEMBL17067705, MolPort-006-125-896

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Chemical structure information

SMILES:
C[C@@H]1CC[C@H](C(=O)C1)C(=C)C

InChI:
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1

InChIKey:
RMIANEGNSBUGDJ-BDAKNGLRSA-N

DeepSMILES:
C[C@@H]CC[C@H]C=O)C6))C=C)C

Functional groups:
C=C(C)C, CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: 1.795

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Chemical structure download